4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide

C22H20ClF2NO3S — CID 23401919

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
SMILESCc1ccc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(CO)c1
InChIInChI=1S/C22H20ClF2NO3S/c1-14-3-9-20(16(11-14)13-27)15(2)26(22-12-18(24)6-10-21(22)25)30(28,29)19-7-4-17(23)5-8-19/h3-12,15,27H,13H2,1-2H3
InChIKeyQKNPFBUXXOOQHL-UHFFFAOYSA-N
MW451.92 g/mol
LogP5.38
Rot. Bonds6

About 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide (PubChem CID 23401919) has the molecular formula C22H20ClF2NO3S and a molecular weight of 451.92 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
PubChem CID23401919
Molecular FormulaC22H20ClF2NO3S
Molecular Weight451.92 g/mol
Exact Mass451.08
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
SMILESCc1ccc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(CO)c1
InChIInChI=1S/C22H20ClF2NO3S/c1-14-3-9-20(16(11-14)13-27)15(2)26(22-12-18(24)6-10-21(22)25)30(28,29)19-7-4-17(23)5-8-19/h3-12,15,27H,13H2,1-2H3
InChIKeyQKNPFBUXXOOQHL-UHFFFAOYSA-N
XLogP5.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.92
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide (CID 23401919) is 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide is Cc1ccc(C(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)c(CO)c1.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide?
The InChIKey is QKNPFBUXXOOQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2NO3S/c1-14-3-9-20(16(11-14)13-27)15(2)26(22-12-18(24)6-10-21(22)25)30(28,29)19-7-4-17(23)5-8-19/h3-12,15,27H,13H2,1-2H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide has a molecular weight of 451.92 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 23401919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).